3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C23H21FN4O3S — CID 89469568

IUPAC3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCOC2)s1
InChIInChI=1S/C23H21FN4O3S/c1-13-9-16(24)4-5-17(13)22-25-14(2)21(32-22)27-23(29)31-11-15-3-6-19-18(10-15)26-20-12-30-8-7-28(19)20/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,27,29)
InChIKeyDREUGFLRBANHNW-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.19
Rot. Bonds4

About 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469568) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469568
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCOC2)s1
InChIInChI=1S/C23H21FN4O3S/c1-13-9-16(24)4-5-17(13)22-25-14(2)21(32-22)27-23(29)31-11-15-3-6-19-18(10-15)26-20-12-30-8-7-28(19)20/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,27,29)
InChIKeyDREUGFLRBANHNW-UHFFFAOYSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469568) is 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc2n3CCOC2)s1.
What is the InChIKey of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is DREUGFLRBANHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-13-9-16(24)4-5-17(13)22-25-14(2)21(32-22)27-23(29)31-11-15-3-6-19-18(10-15)26-20-12-30-8-7-28(19)20/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,27,29).
What are the key properties of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 452.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).